MMsINC Database Search


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MMsINC code: MMs01738834

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C13H17NO4/c1-9(2)8-18-11-5-3-10(4-6-11)13(17)14-7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1602 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.56843	SlogP: 0.2011	Reactive groups: 0

Topological Properties
Globularity: 0.0327645	Sterimol/B1: 2.46402	Sterimol/B2: 2.87028	Sterimol/B3: 3.8777
Sterimol/B4: 5.81911	Sterimol/L: 16.9504

Surface and Volume Properties
Accessible surface: 501.467	Positive charged surface: 304.422	Negative charged surface: 197.045	Volume: 241.75
Hydrophobic surface: 322.819	Hydrophilic surface: 178.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01738833
IBS-ZINC00493006